6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid

C14H17N3O2S — CID 66702570

IUPAC6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid
SMILESCN(C)[C@H]1CCN(c2ccc3c(C(=O)O)nsc3c2)C1
InChIInChI=1S/C14H17N3O2S/c1-16(2)10-5-6-17(8-10)9-3-4-11-12(7-9)20-15-13(11)14(18)19/h3-4,7,10H,5-6,8H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyHKWFDHSIAOGNKT-JTQLQIEISA-N
MW291.38 g/mol
LogP2.13
Rot. Bonds3

About 6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid

6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid (PubChem CID 66702570) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid
PubChem CID66702570
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid
SMILESCN(C)[C@H]1CCN(c2ccc3c(C(=O)O)nsc3c2)C1
InChIInChI=1S/C14H17N3O2S/c1-16(2)10-5-6-17(8-10)9-3-4-11-12(7-9)20-15-13(11)14(18)19/h3-4,7,10H,5-6,8H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyHKWFDHSIAOGNKT-JTQLQIEISA-N
XLogP2.13
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 58852197
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 113419808
2,7-bis[3-(dimethylamino)pyrrolidin-1-yl]fluoren-9-one;dihydrochloride
CID 67164499
6-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-1-methyl-3H-indol-2-one
CID 81309665
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide
CID 58852136
6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide
CID 71198854
5-[3-(dimethylamino)piperidin-1-yl]pyridine-2-carboxylic acid
CID 115490992
1-(3-amino-4-methylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164363
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 89285568
3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 102822945
[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methanol
CID 63164119
3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide
CID 58529218

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid?
The IUPAC name of 6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid (CID 66702570) is 6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid.
What is the SMILES notation for 6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid?
The canonical SMILES for 6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid is CN(C)[C@H]1CCN(c2ccc3c(C(=O)O)nsc3c2)C1.
What is the InChIKey of 6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid?
The InChIKey is HKWFDHSIAOGNKT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-16(2)10-5-6-17(8-10)9-3-4-11-12(7-9)20-15-13(11)14(18)19/h3-4,7,10H,5-6,8H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid?
6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid has a molecular weight of 291.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 66702570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).